MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
Project description
MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
Documentation
For more details and tutorials, visit the documentation at: https://nomad-coe.github.io/matid/
You can find even more details in the following articles:
Example: Surface detection and analysis
import ase.io
from ase.visualize import view
from matid.clustering import SBC
from matid.symmetry import SymmetryAnalyzer
# Load structure from a file
system = ase.io.read('data/system.xyz')
# Find interesting substructures using Symmetry-based Clustering (SBC)
sbc = SBC()
clusters = sbc.get_clusters(system)
# Analyze each found cluster printing out the indices of the atoms belonging to
# this cluster and visualizing the conventional cell from which the cluster was
# built from.
for cluster in clusters:
# Get the indices of the atoms belonging to this cluster
indices = cluster.indices
print(indices)
# Get the dimensionality of the cluster
dimensionality = cluster.get_dimensionality()
print(dimensionality)
# Get the cell from which the cluster is constructed from. The periodicity
# of this cell indicates in which directions the unit cell has been found to
# be repeated in (at least once, possibly infinitely).
cell = cluster.get_cell()
n_repeated_directions = sum(cell.get_pbc())
print(n_repeated_directions)
# Analyze some symmetry properties of the underlying cell to better identify
# the material from which the cluster has been constructed from.
analyzer = SymmetryAnalyzer(cell, symmetry_tol=0.5)
conv_sys = analyzer.get_conventional_system()
view(conv_sys)
Installation
pip
pip install matid
From source
git clone https://github.com/nomad-coe/matid.git
cd matid
pip install .
Project details
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SHA256 | f42d9f4e68cab765be3272bd5862adf1309f3574a0790952ee167c520a4bceb7 |
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MD5 | 3fc8ac7c0bc6615eb7bf6e3aa047cd72 |
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BLAKE2b-256 | 25e2e99dfcd369f6b64a64e82a62d043f87bbe86f4a902f379ea6ca51e567b13 |
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Hashes for matid-2.0.0.dev0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | e634d0747e4a04dc3344a190d7e25f3f4de4167ac596618928d5e88efeb4a423 |
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MD5 | e5371e72219fb9d9982de559e072af8e |
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BLAKE2b-256 | 89978aa6977897ffcc810cb5b7d2d030536057678245e2f41d1aaebb084b3f29 |
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Hashes for matid-2.0.0.dev0-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 6f38b547bb7d51830d654e8d7268f7e09f3b59ce79b73625f6a1e6734c740dbf |
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MD5 | 02355ed0b6d2cb41fbaf2facbb721a7a |
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BLAKE2b-256 | 7c481a508554439c125e8668bdeabd560c9808306dd464cd2b5be587b0dedacb |
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Hashes for matid-2.0.0.dev0-cp38-cp38-win_amd64.whl
Algorithm | Hash digest | |
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SHA256 | 3b375140b274ce19ae82f34c3607376e3e0acc987dbde7d1e68a97fec4fbb63f |
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MD5 | d79958d474192da4c60fac3498052864 |
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BLAKE2b-256 | 9ac501a00f9fde9dda84f8db8bc997786959cad8cec9389d11a09d9930a2270d |
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Hashes for matid-2.0.0.dev0-cp38-cp38-win32.whl
Algorithm | Hash digest | |
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SHA256 | 7c5f1a522f42eca16c3048bc4228ff4eaf46f6dcd9967001be436382f3c22c19 |
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MD5 | f2d9787feea238c33a67aa39cfd51f51 |
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BLAKE2b-256 | b943cb541218be186020949c1c83275220cf5385ee1572560855940af3c01817 |
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Hashes for matid-2.0.0.dev0-cp38-cp38-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 8f62e9448b644ad9d9b4dd20eddb83c42bc83770da6f89d59bd913327313b56f |
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MD5 | aa05932506ebff22f102cc00e9f82ec9 |
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BLAKE2b-256 | a35cff57d12d09be8d14b5455774bedbbc38d561354a02bbbd5e6e1dce3901d0 |
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Hashes for matid-2.0.0.dev0-cp38-cp38-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | c3db594aa831354a58524ec110f66215cc989c0df6936473b60e69a523e45113 |
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MD5 | 200f817148b913c6def3e7f02b83560c |
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BLAKE2b-256 | 63d486d094de70e39abd9b4aaf033fc575a507199a9abe7f5567d5ee1dc478d5 |
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Hashes for matid-2.0.0.dev0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 967f2c2768544dc5e76252c8ae0fba7caa025dc970cede55af49c2f2fa06c28d |
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MD5 | b1c73b22410f1d63aac4e20f857681d1 |
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BLAKE2b-256 | 89a823247e304e723984401c70e987be67fcd6ebad40168c115ed7d9068425a9 |
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Hashes for matid-2.0.0.dev0-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
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SHA256 | 187e15d1d844c3f72cf5b925e0e0c2e384bbed9df8d8de3bec05e48987162902 |
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MD5 | 3212171a18002da9e186bad1e51a5152 |
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BLAKE2b-256 | 46cb64873176fb4dffc64a36c7590997c8903574ea91338380b9ee58b64f7668 |
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Hashes for matid-2.0.0.dev0-cp38-cp38-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 48a451dc04b2e43833cc5d8d5a9237c7a69421c87a05e83cd9ebb49de4ad17fd |
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MD5 | b66b96c77398310a89def40886ad1694 |
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BLAKE2b-256 | fbc805e843e8c8456c4e18fc5eed3e56e41bf124a68c1b4eff154fd62bba0598 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8db377c00f3ac4c868acc48949b9fbf8f4e03932474b635e3de203626127562f |
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MD5 | 505f0b7d68e1f6471156775d6b94c888 |
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BLAKE2b-256 | 767e7e1adf0791965bec66e53f0191b840f80ae38ac05ef5d47a55b3cfaf8615 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-win32.whl
Algorithm | Hash digest | |
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SHA256 | d81591804a8ef769b3da6c5b9390e665c3f8cb0c7656a80c803e1966b20a7848 |
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MD5 | 1a6722a6bdf055195a26f59e8b7d12a8 |
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BLAKE2b-256 | dae4aadca0b0eacba782221b27f20149b5b5e83284a225a28504920bb92809c4 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-musllinux_1_1_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | d0fd2dd95253583c35e1286c2d5a8fce90e7b18555f25c6613cae8a8705b443e |
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MD5 | 960941088b55fc8276b8627e8a95064f |
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BLAKE2b-256 | e96936d014483998b0fea6f137efcd82ea3a8e65dde7f28980180ebbc3dec6e1 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-musllinux_1_1_i686.whl
Algorithm | Hash digest | |
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SHA256 | 314553f33b8ab10d3de4e86fe7224ba41354fc00d48cb9167f6af1045b546ea5 |
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MD5 | fce94a274b5b653c9dea69b48cacbb78 |
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BLAKE2b-256 | 3feda906aa997c0c67dc569b63527db6c31e24b508af21a52b78338f0a3c7030 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
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SHA256 | 88b71503f14e3058b7ac338e4ebf1b68f64307e2b256e4f3c72fbf2cab4f24c9 |
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MD5 | c698f9ec8085ee718605219a170875d1 |
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BLAKE2b-256 | 277dae86a904883d1e53f4ed5107fe86498cfb5f757e06675abb84c6dfbf5a4f |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | a24be4428a29b3c2a7ae460f83476f80541c910ca478567f8bc2105710f7dd7a |
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MD5 | 18af635fa821770004e29e2f433705ab |
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BLAKE2b-256 | c246f72f740702d4900a68f279e1cb23b487c2f91753d5c7bd3ee879995e6f10 |
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Hashes for matid-2.0.0.dev0-cp37-cp37m-macosx_10_9_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 7f2756987a18c3d4c072c14ca1984a82325897fda7bd190138035bac0dada351 |
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MD5 | b08f05321b275d985754e9f294ae52c2 |
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BLAKE2b-256 | 7447d6d36eda7257953d10d6b293a6d248ace9ba506a7f879146ae0f8396778f |